1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-benzyl-4-chlorophenolate

2.1.2 InChI

InChI=1S/C13H11ClO.Na/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;/h1-7,9,15H,8H2;/q;+1/p-1

2.1.3 InChI Key

IKTQYDFRYXBKPM-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

UA49119C48

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3184-65-4

2. Clorophene Sodium

3. Sodium O-benzyl-p-chlorophenate

4. Sodium 2-benzyl-4-chlorophenate

5. Sodium;2-benzyl-4-chlorophenolate

6. Ua49119c48

7. Caswell No. 083b

8. Phenol, 4-chloro-2-(phenylmethyl)-, Sodium Salt (1:1)

9. Sodium O-benzyl-p-chlorophenolate

10. O-benzyl-p-chlorophenol Sodium Salt

11. Einecs 221-681-2

12. 2-benzyl-4-chlorophenol, Sodium Salt

13. Epa Pesticide Chemical Code 062203

14. 4-chloro-2-(phenylmethyl)phenol Sodium Salt

15. Unii-ua49119c48

16. Phenol, 4-chloro-2-(phenylmethyl)-, Sodium Salt

17. Schembl5352186

18. Dtxsid7035644

19. Sodium 4-chloro-2-(phenylmethyl)phenolate

20. Q27290976

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀ClNaO
Molecular Weight	240.66 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	240.0317869 g/mol
Monoisotopic Mass	240.0317869 g/mol
Topological Polar Surface Area	23.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	194
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Sodium O-Benzyl-P-Chlorophenate